Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods
Quantum chemical calculations through density functional theory and docking study were carried out on a set of seven hydrazones and S. aureus cell line (4b19) so as to observe their inhibitory abilities of hydrazones. Many parameters which describe the anti-S. aureus were evaluated. All the compound...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
University of Brawijaya
2019-01-01
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| Series: | Journal of Pure and Applied Chemistry Research |
| Subjects: | |
| Online Access: | https://jpacr.ub.ac.id/index.php/jpacr/article/view/433/pdf_1 |
| Summary: | Quantum chemical calculations through density functional theory and docking study were carried out on a set of seven hydrazones and S. aureus cell line (4b19) so as to observe their inhibitory abilities of hydrazones. Many parameters which describe the anti-S. aureus were evaluated. All the compounds under study were docked against S. aureus cell line as receptors and the resulting binding energies reflected the extent of their binding affinities. 2,4-dinitrophenylhydrazone of formaldehyde showed the highest binding affinity. |
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| ISSN: | 2302-4690 2302-4690 |